Dear Ganjar Kurniawan,
You have used both 'ibrav = 0', specified 'CELL_PARAMETERS alat' with a
diagonal matrix, _and_ A/B/C/cosAB/cosAC/cosBC; this leads to the cubic
cell (at least with v5.0.3 and the SVN version from QE-Forge checked out
last week)
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
Is this what you wanted?
'degauss = 0'?
Hopefully this helps you a bit further.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Tue, 4 Mar 2014, Ganjar Kurniawan wrote:
> Dear QE users
>
> This is the first time I use the PAW pseudopotential. I have calculated the
> system using the PAW pseudopotential, but the convergence is very hard to
> achieve. I
> treat the system as insulator (according to the experiment) and I have tried
> to vary the mixing beta value from 0.7 until 0.2 (the latest which I give
> with the
> difference is 0.1 gradually) but the latest result become worst than the
> before.
>
> The question is whats wrong with my input??
> how about the value of ecutrho I have given??
>
> What I must to do??
>
> input and output file are attached
>
> I hope your advice please..
>
> Thank you
>
> Best Regard....
>
> Ganjar Kurniawan
> Bandung Institute of Technology
>
>
>
